GENERAL INFO

Title: triforine_RR_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431755
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl6N4O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3520.53243868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 -0.8413 0.1099 0.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2044 -189.4069 -166.4927 -2.4718 17.6409 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -3520.53243868 Eh
Zero-point correction 0.255902 Eh
Thermal correction to Energy 0.279890 Eh
Thermal correction to Enthalpy 0.280834 Eh
Thermal correction to Gibbs Free Energy 0.198117 Eh
Sum of electronic and zero-point Energies -3520.276537 Eh
Sum of electronic and thermal Energies -3520.252548 Eh
Sum of electronic and thermal Enthalpies -3520.251604 Eh
Sum of electronic and thermal Free Energies -3520.334322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 -0.8413 0.1099 0.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2044 -189.4069 -166.4927 -2.4718 17.6409 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -3520.53243868 Eh

Energy Value Units
HF -3520.5324387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 -0.8413 0.1099 0.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2044 -189.4069 -166.4927 -2.4718 17.6409 0.0238

JOB |

Energies

Energy Value Units
SCF Done: -3520.53243868 Eh

Energy Value Units
HF -3520.5324387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4769 -0.8413 0.1099 0.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2044 -189.4069 -166.4927 -2.4718 17.6409 0.0238

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -3520.61020090 Eh

Energy Value Units
HF -3520.6102009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4511 -1.0183 0.1066 1.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8384 -188.1388 -166.0418 -2.4858 17.4893 0.0528

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